Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I6L : Summary

Code

I6L

One-letter code

X

Molecule name

~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide

Formula

C24 H30 N4 O2

Formal charge

0

Molecular weight

406.521 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
SMILES OpenEye OEToolkits 2.0.7 CCCCC(c1[nH]c2ccccc2n1)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C
Canonical SMILES CACTVS 3.385 CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C

IUPAC InChI

InChI=1S/C24H30N4O2/c1-5-6-9-17(22-26-15-10-7-8-11-16(15)27-22)28-23(30)21-14(2)20-18(25-21)12-24(3,4)13-19(20)29/h7-8,10-11,17,25H,5-6,9,12-13H2,1-4H3,(H,26,27)(H,28,30)/t17-/m0/s1

IUPAC InChI key

MLILCMJFXVXZFP-KRWDZBQOSA-N
I6L

wwPDB Information

Atom count

60 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-10

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned